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CAS Num: 013171-00-1

SMILES : O=C(c(c(c(cc1C(C)(C)C)C(C2)(C)C)C2)c1)C

CHEM : Ethanone, 1- 6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-

4-yl -

MOL FOR: C17 H24 O1

MOL WT : 244.38

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 5.93

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 319.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 96.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000144 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0192 (Modified Grain method)

Subcooled liquid VP: 0.000705 mm Hg (25 deg C, Mod-Grain method)

: 0.094 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.2202

log Kow used: 5.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.1538 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.18E-005 atm-m3/mole (3.22E+000 Pa-m3/mole)

Group Method: 7.05E-006 atm-m3/mole (7.15E-001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.103E-004 atm-m3/mole (2.131E+001 Pa-m3/mole)

VP: 0.000144 mm Hg (source: MPBPVP)

WS: 0.22 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 5.93 (KowWin est)

Log Kaw used: -2.886 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.816

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3248

Biowin2 (Non-Linear Model) : 0.0222

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1376 (months )

Biowin4 (Primary Survey Model) : 3.0975 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2210

Biowin6 (MITI Non-Linear Model): 0.0810

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1344

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.094 Pa (0.000705 mm Hg)

Log Koa (Koawin est ): 8.816

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.19E-005

Octanol/air (Koa) model: 0.000161

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00115

Mackay model : 0.00255

Octanol/air (Koa) model: 0.0127

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.4380 E-12 cm3/molecule-sec

Half-Life = 1.438 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 17.256 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00185 (Junge-Pankow, Mackay avg)

0.0127 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5097 L/kg (MCI method)

Log Koc: 3.707 (MCI method)

Koc : 2.516E+004 L/kg (Kow method)

Log Koc: 4.401 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.993 (BCF = 983.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4376 days (HL = 2.739 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.976 (BCF = 946.9)

Log BAF Arnot-Gobas method (upper trophic) = 3.094 (BAF = 1241)

log Kow used: 5.93 (estimated)

Volatilization from Water:

Henry LC: 7.05E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 131.4 hours (5.476 days)

Half-Life from Model Lake : 1565 hours (65.2 days)

Removal In Wastewater Treatment:

Total removal: 91.83 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.06 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.664 34.5 1000

Water 12.8 1.44e+003 1000

Soil 81.9 2.88e+003 1000

Sediment 4.65 1.3e+004 0

Persistence Time: 1.69e+003 hr

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